Spiromastol C

Details

• Internal ID: 555991fa-0bf1-4e99-a437-3c237fc2be83
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 2,6-dichloro-4-(2,4-dichloro-3-hydroxy-5-propylphenoxy)-3-methoxy-5-propylphenol
• InChI: InChI=1S/C19H20Cl4O4/c1-4-6-9-8-11(14(22)16(24)12(9)20)27-18-10(7-5-2)13(21)17(25)15(23)19(18)26-3/h8,24-25H,4-7H2,1-3H3
• InChI Key: XDYSSWKOELKWEX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀Cl₄O₄
• Molecular Weight: 454.20 g/mol
• Exact Mass: 454.008620 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 7.42
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• 2,6-dichloro-4-(2,4-dichloro-3-hydroxy-5-propylphenoxy)-3-methoxy-5-propylphenol
• RefChem:184911
• CHEBI:209266

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9631	96.31%
Caco-2	+	0.6690	66.90%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8385	83.85%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.7658	76.58%
OATP1B3 inhibitior	+	0.8889	88.89%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8750	87.50%
P-glycoprotein inhibitior	-	0.6857	68.57%
P-glycoprotein substrate	-	0.7728	77.28%
CYP3A4 substrate	+	0.5267	52.67%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	+	0.3690	36.90%
CYP3A4 inhibition	-	0.8036	80.36%
CYP2C9 inhibition	+	0.7222	72.22%
CYP2C19 inhibition	+	0.6937	69.37%
CYP2D6 inhibition	-	0.7377	73.77%
CYP1A2 inhibition	+	0.5817	58.17%
CYP2C8 inhibition	+	0.7859	78.59%
CYP inhibitory promiscuity	+	0.7875	78.75%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6449	64.49%
Carcinogenicity (trinary)	Non-required	0.6313	63.13%
Eye corrosion	-	0.9757	97.57%
Eye irritation	-	0.7020	70.20%
Skin irritation	-	0.7720	77.20%
Skin corrosion	-	0.8836	88.36%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6949	69.49%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5817	58.17%
skin sensitisation	-	0.7828	78.28%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7630	76.30%
Acute Oral Toxicity (c)	III	0.5588	55.88%
Estrogen receptor binding	+	0.8875	88.75%
Androgen receptor binding	+	0.6883	68.83%
Thyroid receptor binding	+	0.7025	70.25%
Glucocorticoid receptor binding	+	0.8762	87.62%
Aromatase binding	+	0.6704	67.04%
PPAR gamma	+	0.8442	84.42%
Honey bee toxicity	-	0.9353	93.53%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7151	71.51%
Fish aquatic toxicity	+	0.9914	99.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.98%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.62%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.58%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.29%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.01%	96.95%
CHEMBL2581	P07339	Cathepsin D	89.62%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.31%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.50%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.33%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.01%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.60%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.43%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.85%	92.62%
CHEMBL3194	P02766	Transthyretin	81.26%	90.71%
CHEMBL2885	P07451	Carbonic anhydrase III	80.44%	87.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.05%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588201
• LOTUS: LTS0151861
• wikiData: Q104200881